Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
C42H58N4O7 — CID 162533891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35?,36?/m1/s1
InChIKeyNIGMMVIMHIUFKZ-NGGBVGMDSA-N
MW730.95 g/mol
LogP5.33
Rot. Bonds19
About Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 162533891) has the molecular formula C42H58N4O7 and a molecular weight of 730.95 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate |
|---|---|
| PubChem CID | 162533891 |
| Molecular Formula | C42H58N4O7 |
| Molecular Weight | 730.95 g/mol |
| Exact Mass | 730.43 |
| IUPAC Name | tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate |
| SMILES | Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C |
| InChI | InChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35?,36?/m1/s1 |
| InChIKey | NIGMMVIMHIUFKZ-NGGBVGMDSA-N |
| XLogP | 5.33 |
| TPSA | 155.09 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 730.95 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate (CID 162533891) is tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate is Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is NIGMMVIMHIUFKZ-NGGBVGMDSA-N. The full InChI is InChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35?,36?/m1/s1.
What are the key properties of Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 730.95 g/mol, XLogP of 5.33, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 162533891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162533891 — identifiers, structure, computed properties (public domain)
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